Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3,3-Ethyl-enedithio-3,3a,4,5,10,10b-hexa-hydro-2H-furo[2,3-a]carbazole.

ABSTRACT: The title compound, C(16)H(17)NOS(2), consists of a carbazole skeleton with tetra-hydro-furan and dithiol-ane rings. In the indole ring system, the benzene and pyrrole rings are nearly coplanar, forming a dihedral angle of 1.57?(15)°. The cyclo-hexenone and tetra-hydro-furan rings have envelope conformations, while the dithiol-ane ring adopts a twist conformation. In the crystal structure, pairs of weak inter-molecular N-H?S hydrogen bonds link the mol-ecules into centrosymmetric dimers with R(2) (2)(16) ring motifs. Weak C-H?? inter-actions may further stabilize the structure.

SUBMITTER: Uludag N

PROVIDER: S-EPMC2968651 | biostudies-literature | 2009 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3,3-Ethyl-enedithio-3,3a,4,5,10,10b-hexa-hydro-2H-furo[2,3-a]carbazole.

Uludağ Nesimi N Oztürk Aslı A Hökelek Tuncer T Erdoğan Umit Işık UI

Acta crystallographica. Section E, Structure reports online 20090225 Pt 3

The title compound, C(16)H(17)NOS(2), consists of a carbazole skeleton with tetra-hydro-furan and dithiol-ane rings. In the indole ring system, the benzene and pyrrole rings are nearly coplanar, forming a dihedral angle of 1.57 (15)°. The cyclo-hexenone and tetra-hydro-furan rings have envelope conformations, while the dithiol-ane ring adopts a twist conformation. In the crystal structure, pairs of weak inter-molecular N-H⋯S hydrogen bonds link the mol-ecules into centrosymmetric dimers with R(2 ...[more]

PMID: 21582250

Similar Datasets

cis-3,3-Dimethyl-3,3a,4,5,6,6a-hexa-hydro-1H-cyclo-penta-[c]furan-1,6-dione.

Project description:The bicyclic mol-ecule of the title compound, C(9)H(12)O(3), contains two five-membered rings with different functional groups, viz. a ketone and an ester. Both rings assume an envelope conformation. The mean planes of these functional groups form a dihedral angle of 60.7?(1)°. The crystal structure exhibits weak inter-molecular C-H?O inter-actions, which link the mol-ecules into zigzag chains extended in the [010] direction. The unit cell contains a racemic mixture of enanti-omers.

| S-EPMC2961720 | biostudies-literature

3,3-Dimethyl-1,2,3,4,6,11-hexa-hydro-benzo[d]naphtho[2,3-b]furan-1,6,11-trione.

Project description:In the title compound, C(18)H(14)O(4), the cyclo-hexene ring adopts a sofa conformation. In the crystalline state, the mol-ecules are linked into a chain by weak inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC2962159 | biostudies-literature

Crystal structure of 2-[(3aS,6R)-3,3,6-trimethyl-3,3a,4,5,6,7-hexa-hydro-2H-indazol-2-yl]thia-zol-4(5H)-one.

Project description:The title compound, C13H19N3OS, is a new thia-zolidin-4-one derivative prepared and isolated as the pure (3aS,6R)-diastereisomer from (R)-thio-semicarbazone pulegone. It crystallized with two independent mol-ecules (A and B) in the asymmetric unit. The compound is composed of a hexhydro-indazole ring system (viz. a five-membered di-hydro-pyrazole ring fused to a cyclo-hexyl ring) with a thia-zole-4-one ring system attached to one of the pyrazole N atoms (at position 2). The overall geometry of the two mol-ecules differs slightly, with the mean planes of the pyrazole and thia-zole rings being inclined to one another by 10.4 (1)° in mol-ecule A and 0.9 (1)° in mol-ecule B. In the crystal, the A and B mol-ecules are linked via C-H⋯O hydrogen bonds, forming slabs parallel to the ab plane. There are C-H⋯π inter-actions present within the layers, and between the layers, so forming a three-dimensional structure.

| S-EPMC4778833 | biostudies-literature

Methyl 4-(4-chloro-phen-yl)-3,3a,4,4a,5,12c-hexa-hydro-2-thia-naphtho-[1',2':3,2]furo[5,4-b]pyrrolizine-4a-carboxyl-ate.

Project description:In the title compound, C(25)H(22)ClNO(3)S, both the pyrrolidinyl and thia-zolyl rings adopt envelope conformations whereas the dihydro-pyran ring adopts a half-chair conformation. The chloro-phenyl and naphthalenyl ring systems are oriented at a dihedral angle of 59.7?(1)°. The crystal packing is stabilized by an intra-molecular C-H?N hydrogen bond and weak inter-molecular C-H?? inter-actions.

| S-EPMC3007469 | biostudies-literature

(6S,7S,8S,8aS)-6-Ethyl-7,8-dihy-droxy-1,5,6,7,8,8a-hexa-hydro-indolizin-3(2H)-one monohydrate.

Project description:The absolute configuration of the title compound, C(10)H(17)NO(3)·H(2)O, was assigned from the synthesis. In the mol-ecular structure, the central six-membered ring of the indolizine moiety adopts a chair conformation, with two atoms displaced by -0.578?(2) and 0.651?(1)?Å from the plane of the other four atoms [maximum deviation 0.019?(2)?Å] The conformation of the fused oxopyrrolidine ring is close to that of a flat envelope, with the flap atom displaced by 0.294?(1)?Å from the plane through the remaining four atoms. In the crystal, one of the hy-droxy groups is hydrogen-bonded to two water mol-ecules, while the other hy-droxy group exhibits an inter-molecular hydrogen bond to the carbonyl O atom, resulting in a chain parallel to the b axis.

| S-EPMC3011597 | biostudies-literature

8-Methyl-4-phenyl-2,3,3a,4,5,9b-hexa-hydro-furo[3,2-c]quinoline.

Project description:The title compound, C(18)H(19)NO, was synthesized from the multi-component one-pot reaction between p-toluidine, benzaldehyde and 2,3-dihydro-furan in the presence of palladium dichloride. There are two mol-ecules in the asymmetric unit. The crystal packing is stabilized by classical inter-molecular N-H?O hydrogen bonds.

| S-EPMC2980039 | biostudies-literature

(4R*,4aR*,7aS*)-5-Oxo-6-phenyl-4a,5,6,7,7a,8-hexa-hydro-4H-furo[2,3-f]isoindole-4-carb-oxy-lic acid.

Project description:The asymmetric unit of the title compound, C(17)H(15)NO(4), contains two independent mol-ecules with similar geometric parameters. In both mol-ecules, the conformation of the cyclo-hexene ring is half-chair, while the pyrrolidinone ring adopts an envelope conformation with the γ-carbon atom of the α-pyrrolidinone ring as the flap. In the crystal, O-H⋯O hydrogen bonds between the carb-oxylic and carbonyl groups link alternate independent mol-ecules into chains propagating in the b-axis direction. The crystal packing also features weak C-H⋯π inter-actions.

| S-EPMC3569801 | biostudies-literature

3,3'-Ethyl-enebis(3,4-dihydro-6-chloro-2H-1,3-benzoxazine).

Project description:The asymmetric unit of the title compound, C(18)H(18)Cl(2)N(2)O(2), contains one half of an independent mol-ecule, the other half being generated via a centre of inversion at the mol-ecular centroid. In the crystal structure, mol-ecular chains are formed through non-classical C-H? O hydrogen bonds between an axial H atom of the oxazine ring and the O atom of a neighbouring mol-ecule.

| S-EPMC2979041 | biostudies-literature

(3R,3aR,6R,6aR)-Hexa-hydro-furo[3,2-b]furan-3,6-diyl dibenzoate.

Project description:The title compound, C20H18O6, prepared from d-mannitol by a two-step procedure, is a functionalized fused bis-tetra-hydro-furan. In the central fragment, consisting of two fused tetra-hydro-furan rings, one O atom and its two adjacent C atoms, a methyl-ene and a bridgehead C atom, are disordered over two sets of sites with an occupancy ratio of 0.735?(9):0.265?(9). In the major component, the ring containing the disordered O atom is a half-chair conformation with twisted methylene and benzoate-substituted C atoms, whereas the other ring has a half-chair or T-form conformation. In the minor component, the ring with the disordered O atom has an envelope conformation, with the O atom as the flap, and the other ring has a half-chair conformation, with the O atom and the other bridgehead CH atom being twisted. The two aromatic rings are inclined to one another by 20.00?(12)°. In the crystal, adjacent molecules are linked via C-H?? interactions, forming chains propagating along [010].

| S-EPMC3884481 | biostudies-literature

(4aR,8aR)-2,3-Diphenyl-4a,5,6,7,8,8a-hexa-hydro-quinoxaline.

Project description:The title mol-ecule, C(20)H(20)N(2), is chiral; the absolute configuration follows from the known chirality of the input reagents. In addition to van der Waals forces, C-H⋯π ring inter-actions are also present. The angle between the planes of the phenyl rings is 65.6 (1)°. The heterocyclic ring of the quinoxaline system has a twist-boat configuration, while the cyclohexane ring has a chair configuration.

| S-EPMC2960268 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data